2-amino-4-[5-[3-[3,5-bis(trifluoromethyl)phenoxy]prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol

C20H19F6NO2S — CID 22279883

IUPAC2-amino-4-[5-[3-[3,5-bis(trifluoromethyl)phenoxy]prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
SMILESCC(N)(CO)CCc1ccc(C#CCOc2cc(C(F)(F)F)cc(C(F)(F)F)c2)s1
InChIInChI=1S/C20H19F6NO2S/c1-18(27,12-28)7-6-17-5-4-16(30-17)3-2-8-29-15-10-13(19(21,22)23)9-14(11-15)20(24,25)26/h4-5,9-11,28H,6-8,12,27H2,1H3
InChIKeyRCPZWCAOIZXQQU-UHFFFAOYSA-N
MW451.43 g/mol
LogP4.86
Rot. Bonds6

About 2-amino-4-[5-[3-[3,5-bis(trifluoromethyl)phenoxy]prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol

2-amino-4-[5-[3-[3,5-bis(trifluoromethyl)phenoxy]prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol (PubChem CID 22279883) has the molecular formula C20H19F6NO2S and a molecular weight of 451.43 g/mol. Its IUPAC name is 2-amino-4-[5-[3-[3,5-bis(trifluoromethyl)phenoxy]prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol.

Molecular Properties

Compound Name2-amino-4-[5-[3-[3,5-bis(trifluoromethyl)phenoxy]prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
PubChem CID22279883
Molecular FormulaC20H19F6NO2S
Molecular Weight451.43 g/mol
Exact Mass451.10
IUPAC Name2-amino-4-[5-[3-[3,5-bis(trifluoromethyl)phenoxy]prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
SMILESCC(N)(CO)CCc1ccc(C#CCOc2cc(C(F)(F)F)cc(C(F)(F)F)c2)s1
InChIInChI=1S/C20H19F6NO2S/c1-18(27,12-28)7-6-17-5-4-16(30-17)3-2-8-29-15-10-13(19(21,22)23)9-14(11-15)20(24,25)26/h4-5,9-11,28H,6-8,12,27H2,1H3
InChIKeyRCPZWCAOIZXQQU-UHFFFAOYSA-N
XLogP4.86
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-amino-4-[5-[3-[3,5-bis(trifluoromethyl)phenoxy]prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[5-[3-[3,5-bis(trifluoromethyl)phenoxy]prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol?
The IUPAC name of 2-amino-4-[5-[3-[3,5-bis(trifluoromethyl)phenoxy]prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol (CID 22279883) is 2-amino-4-[5-[3-[3,5-bis(trifluoromethyl)phenoxy]prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol.
What is the SMILES notation for 2-amino-4-[5-[3-[3,5-bis(trifluoromethyl)phenoxy]prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol?
The canonical SMILES for 2-amino-4-[5-[3-[3,5-bis(trifluoromethyl)phenoxy]prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol is CC(N)(CO)CCc1ccc(C#CCOc2cc(C(F)(F)F)cc(C(F)(F)F)c2)s1.
What is the InChIKey of 2-amino-4-[5-[3-[3,5-bis(trifluoromethyl)phenoxy]prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol?
The InChIKey is RCPZWCAOIZXQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F6NO2S/c1-18(27,12-28)7-6-17-5-4-16(30-17)3-2-8-29-15-10-13(19(21,22)23)9-14(11-15)20(24,25)26/h4-5,9-11,28H,6-8,12,27H2,1H3.
What are the key properties of 2-amino-4-[5-[3-[3,5-bis(trifluoromethyl)phenoxy]prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol?
2-amino-4-[5-[3-[3,5-bis(trifluoromethyl)phenoxy]prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol has a molecular weight of 451.43 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[5-[3-[3,5-bis(trifluoromethyl)phenoxy]prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol is sourced from PubChem (CID 22279883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).